[(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid

C55H74N4O9 — CID 159086775

About [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid

[(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid (PubChem CID 159086775) has the molecular formula C55H74N4O9 and a molecular weight of 935.22 g/mol. Its IUPAC name is [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid
• PubChem CID: 159086775
• Molecular Formula: C55H74N4O9
• Molecular Weight: 935.22 g/mol
• Exact Mass: 934.55
• IUPAC Name: [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid
• SMILES: C.CC1[C@H](N)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.C[C@@H]1[C@H](NC(=O)c2ccccn2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.O=C(O)c1ccccn1
• InChI: InChI=1S/C27H34N2O4.C21H31NO3.C6H5NO2.CH4/c1-16-21(29-25(33)20-8-5-6-11-28-20)15-22-26(2,3)9-7-10-27(22,4)23(16)24(32)17-12-18(30)14-19(31)13-17;1-12-16(22)11-17-20(2,3)6-5-7-21(17,4)18(12)19(25)13-8-14(23)10-15(24)9-13;8-6(9)5-3-1-2-4-7-5;/h5-6,8,11-14,16,21-23,30-31H,7,9-10,15H2,1-4H3,(H,29,33);8-10,12,16-18,23-24H,5-7,11,22H2,1-4H3;1-4H,(H,8,9);1H4/t16-,21-,22+,23-,27+;12?,16-,17+,18-,21+;;/m11../s1
• InChIKey: KBNOKCBJQBDQRP-DXKRYQOKSA-N
• XLogP: 10.48
• TPSA: 233.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	935.22
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid?

The IUPAC name of [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid (CID 159086775) is [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid.

What is the SMILES notation for [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid?

The canonical SMILES for [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid is C.CC1[C@H](N)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.C[C@@H]1[C@H](NC(=O)c2ccccn2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.O=C(O)c1ccccn1.

What is the InChIKey of [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid?

The InChIKey is KBNOKCBJQBDQRP-DXKRYQOKSA-N. The full InChI is InChI=1S/C27H34N2O4.C21H31NO3.C6H5NO2.CH4/c1-16-21(29-25(33)20-8-5-6-11-28-20)15-22-26(2,3)9-7-10-27(22,4)23(16)24(32)17-12-18(30)14-19(31)13-17;1-12-16(22)11-17-20(2,3)6-5-7-21(17,4)18(12)19(25)13-8-14(23)10-15(24)9-13;8-6(9)5-3-1-2-4-7-5;/h5-6,8,11-14,16,21-23,30-31H,7,9-10,15H2,1-4H3,(H,29,33);8-10,12,16-18,23-24H,5-7,11,22H2,1-4H3;1-4H,(H,8,9);1H4/t16-,21-,22+,23-,27+;12?,16-,17+,18-,21+;;/m11../s1.

What are the key properties of [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid?

[(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid has a molecular weight of 935.22 g/mol, XLogP of 10.48, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid is sourced from PubChem (CID 159086775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).